4-(3,5-dimethylphenoxy)-N-(3-phenylpropyl)-3-piperazin-1-ylsulfonylaniline

C27H33N3O3S — CID 139946557

IUPAC4-(3,5-dimethylphenoxy)-N-(3-phenylpropyl)-3-piperazin-1-ylsulfonylaniline
SMILESCc1cc(C)cc(Oc2ccc(NCCCc3ccccc3)cc2S(=O)(=O)N2CCNCC2)c1
InChIInChI=1S/C27H33N3O3S/c1-21-17-22(2)19-25(18-21)33-26-11-10-24(29-12-6-9-23-7-4-3-5-8-23)20-27(26)34(31,32)30-15-13-28-14-16-30/h3-5,7-8,10-11,17-20,28-29H,6,9,12-16H2,1-2H3
InChIKeyUMJFZOWNJCQHAE-UHFFFAOYSA-N
MW479.65 g/mol
LogP4.73
Rot. Bonds9

About 4-(3,5-dimethylphenoxy)-N-(3-phenylpropyl)-3-piperazin-1-ylsulfonylaniline

4-(3,5-dimethylphenoxy)-N-(3-phenylpropyl)-3-piperazin-1-ylsulfonylaniline (PubChem CID 139946557) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is 4-(3,5-dimethylphenoxy)-N-(3-phenylpropyl)-3-piperazin-1-ylsulfonylaniline.

Molecular Properties

Compound Name4-(3,5-dimethylphenoxy)-N-(3-phenylpropyl)-3-piperazin-1-ylsulfonylaniline
PubChem CID139946557
Molecular FormulaC27H33N3O3S
Molecular Weight479.65 g/mol
Exact Mass479.22
IUPAC Name4-(3,5-dimethylphenoxy)-N-(3-phenylpropyl)-3-piperazin-1-ylsulfonylaniline
SMILESCc1cc(C)cc(Oc2ccc(NCCCc3ccccc3)cc2S(=O)(=O)N2CCNCC2)c1
InChIInChI=1S/C27H33N3O3S/c1-21-17-22(2)19-25(18-21)33-26-11-10-24(29-12-6-9-23-7-4-3-5-8-23)20-27(26)34(31,32)30-15-13-28-14-16-30/h3-5,7-8,10-11,17-20,28-29H,6,9,12-16H2,1-2H3
InChIKeyUMJFZOWNJCQHAE-UHFFFAOYSA-N
XLogP4.73
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,5-dimethylphenoxy)-5-iodophenyl]sulfonylpiperazine
CID 59260774
1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine
CID 59260765
4-(3,5-dimethylphenoxy)-N,N-dimethyl-3-piperazin-1-ylsulfonylbenzamide
CID 67547734
ethane;N-(3-phenylpropyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine
CID 143044158
4-(3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)sulfonylaniline
CID 59442855
4-[5-cyano-2-(3,5-dimethylphenoxy)phenyl]sulfonyl-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 59549125
1-[5-bromo-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperazine
CID 59260730
1-(2-phenylmethoxyphenyl)sulfonylpiperazine
CID 70053315
4-(3,5-dimethylphenoxy)-3-(4-pentanoylpiperazin-1-yl)sulfonylbenzonitrile
CID 141283435
4-(3,5-dimethylphenoxy)-3-[4-(2-methylpropylsulfonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 59549124
3-(4-nitro-2-piperazin-1-ylsulfonylphenoxy)aniline
CID 59260778
4-phenoxy-N-(3-phenylpropyl)aniline
CID 39430776

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylphenoxy)-N-(3-phenylpropyl)-3-piperazin-1-ylsulfonylaniline?
The IUPAC name of 4-(3,5-dimethylphenoxy)-N-(3-phenylpropyl)-3-piperazin-1-ylsulfonylaniline (CID 139946557) is 4-(3,5-dimethylphenoxy)-N-(3-phenylpropyl)-3-piperazin-1-ylsulfonylaniline.
What is the SMILES notation for 4-(3,5-dimethylphenoxy)-N-(3-phenylpropyl)-3-piperazin-1-ylsulfonylaniline?
The canonical SMILES for 4-(3,5-dimethylphenoxy)-N-(3-phenylpropyl)-3-piperazin-1-ylsulfonylaniline is Cc1cc(C)cc(Oc2ccc(NCCCc3ccccc3)cc2S(=O)(=O)N2CCNCC2)c1.
What is the InChIKey of 4-(3,5-dimethylphenoxy)-N-(3-phenylpropyl)-3-piperazin-1-ylsulfonylaniline?
The InChIKey is UMJFZOWNJCQHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-21-17-22(2)19-25(18-21)33-26-11-10-24(29-12-6-9-23-7-4-3-5-8-23)20-27(26)34(31,32)30-15-13-28-14-16-30/h3-5,7-8,10-11,17-20,28-29H,6,9,12-16H2,1-2H3.
What are the key properties of 4-(3,5-dimethylphenoxy)-N-(3-phenylpropyl)-3-piperazin-1-ylsulfonylaniline?
4-(3,5-dimethylphenoxy)-N-(3-phenylpropyl)-3-piperazin-1-ylsulfonylaniline has a molecular weight of 479.65 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylphenoxy)-N-(3-phenylpropyl)-3-piperazin-1-ylsulfonylaniline is sourced from PubChem (CID 139946557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).